3-[(2-fluoro-4-nitrophenoxy)methyl]-6-methoxy-1,2-dimethylindole-4,7-dione

C18H15FN2O6 — CID 23656774

IUPAC3-[(2-fluoro-4-nitrophenoxy)methyl]-6-methoxy-1,2-dimethylindole-4,7-dione
SMILESCOC1=CC(=O)c2c(COc3ccc([N+](=O)[O-])cc3F)c(C)n(C)c2C1=O
InChIInChI=1S/C18H15FN2O6/c1-9-11(8-27-14-5-4-10(21(24)25)6-12(14)19)16-13(22)7-15(26-3)18(23)17(16)20(9)2/h4-7H,8H2,1-3H3
InChIKeyJMNUSJGFDWUZFR-UHFFFAOYSA-N
MW374.32 g/mol
LogP2.87
Rot. Bonds5

About 3-[(2-fluoro-4-nitrophenoxy)methyl]-6-methoxy-1,2-dimethylindole-4,7-dione

3-[(2-fluoro-4-nitrophenoxy)methyl]-6-methoxy-1,2-dimethylindole-4,7-dione (PubChem CID 23656774) has the molecular formula C18H15FN2O6 and a molecular weight of 374.32 g/mol. Its IUPAC name is 3-[(2-fluoro-4-nitrophenoxy)methyl]-6-methoxy-1,2-dimethylindole-4,7-dione.

Molecular Properties

Compound Name3-[(2-fluoro-4-nitrophenoxy)methyl]-6-methoxy-1,2-dimethylindole-4,7-dione
PubChem CID23656774
Molecular FormulaC18H15FN2O6
Molecular Weight374.32 g/mol
Exact Mass374.09
IUPAC Name3-[(2-fluoro-4-nitrophenoxy)methyl]-6-methoxy-1,2-dimethylindole-4,7-dione
SMILESCOC1=CC(=O)c2c(COc3ccc([N+](=O)[O-])cc3F)c(C)n(C)c2C1=O
InChIInChI=1S/C18H15FN2O6/c1-9-11(8-27-14-5-4-10(21(24)25)6-12(14)19)16-13(22)7-15(26-3)18(23)17(16)20(9)2/h4-7H,8H2,1-3H3
InChIKeyJMNUSJGFDWUZFR-UHFFFAOYSA-N
XLogP2.87
TPSA100.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.32
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-methoxy-1,2-dimethyl-3-[(2-nitrophenoxy)methyl]indole-4,7-dione
CID 23656610
5-methoxy-1,2-dimethyl-3-[(4-nitrophenyl)sulfanylmethyl]indole-4,7-dione
CID 11760476
1-[3-[(2-fluoro-4-nitrophenoxy)methyl]-4-methoxyphenyl]ethanone
CID 46484681
1-(chloromethoxy)-2-fluoro-4-nitrobenzene
CID 79530789
ethyl 2-(2-fluoro-4-nitrophenoxy)acetate
CID 43259205
1-butoxy-2-fluoro-4-nitrobenzene
CID 69029927
2-[(3-fluoro-4-methoxyphenyl)methoxy]-5-nitrobenzaldehyde
CID 8534779
3-(2-fluoro-4-nitrophenoxy)propanal
CID 63039286
2-(2-fluoro-4-nitrophenoxy)acetonitrile
CID 60772665
2-(2-fluoro-4-nitrophenoxy)-1-methoxy-4-nitrobenzene
CID 154791901
1-[(2-fluoro-4-nitrophenoxy)methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 46484663
1-fluoro-2-[(2-methoxy-5-nitrophenyl)methoxy]-4-methylbenzene
CID 64853757

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluoro-4-nitrophenoxy)methyl]-6-methoxy-1,2-dimethylindole-4,7-dione?
The IUPAC name of 3-[(2-fluoro-4-nitrophenoxy)methyl]-6-methoxy-1,2-dimethylindole-4,7-dione (CID 23656774) is 3-[(2-fluoro-4-nitrophenoxy)methyl]-6-methoxy-1,2-dimethylindole-4,7-dione.
What is the SMILES notation for 3-[(2-fluoro-4-nitrophenoxy)methyl]-6-methoxy-1,2-dimethylindole-4,7-dione?
The canonical SMILES for 3-[(2-fluoro-4-nitrophenoxy)methyl]-6-methoxy-1,2-dimethylindole-4,7-dione is COC1=CC(=O)c2c(COc3ccc([N+](=O)[O-])cc3F)c(C)n(C)c2C1=O.
What is the InChIKey of 3-[(2-fluoro-4-nitrophenoxy)methyl]-6-methoxy-1,2-dimethylindole-4,7-dione?
The InChIKey is JMNUSJGFDWUZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O6/c1-9-11(8-27-14-5-4-10(21(24)25)6-12(14)19)16-13(22)7-15(26-3)18(23)17(16)20(9)2/h4-7H,8H2,1-3H3.
What are the key properties of 3-[(2-fluoro-4-nitrophenoxy)methyl]-6-methoxy-1,2-dimethylindole-4,7-dione?
3-[(2-fluoro-4-nitrophenoxy)methyl]-6-methoxy-1,2-dimethylindole-4,7-dione has a molecular weight of 374.32 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluoro-4-nitrophenoxy)methyl]-6-methoxy-1,2-dimethylindole-4,7-dione is sourced from PubChem (CID 23656774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).